Yoon Tae Jun, Ha Min Young, Lee Won Bo, Lee Youn-Woo, Lazar Emanuel A
School of Chemical and Biological Engineering, Institute of Chemical Processes, Seoul National University, Seoul 08826, Republic of Korea.
Department of Mathematics, Bar-Ilan University, Ramat Gan 5290002, Israel.
Phys Rev E. 2019 May;99(5-1):052603. doi: 10.1103/PhysRevE.99.052603.
A fluid particle changes its dynamics from diffusive to oscillatory as the system density increases up to the melting density. Hence the notion of the Frenkel line was introduced to demarcate the fluid region into rigid and nonrigid liquid subregions based on the collective particle dynamics. In this work, we apply a topological framework to locate the Frenkel lines of the soft-sphere and the hard-sphere models relying on the system configurations. The topological characteristics of the ideal gas and the maximally random jammed state are first analyzed, then the classification scheme designed in our earlier work is applied to soft-sphere and hard-sphere fluids. The dependence of the classification result on the bulk density is understood based on the theory of fluid polyamorphism. The percolation behavior of solid-like clusters is described based on the fraction of solid-like molecules in an integrated manner. The crossover densities are obtained by examining the percolation of solid-like clusters. The resultant crossover densities of soft-sphere fluids converge to that of hard-sphere fluid. Hence the topological method successfully highlights the generality of the Frenkel line.
随着系统密度增加至熔化密度，流体粒子的动力学从扩散转变为振荡。因此，引入了弗伦克尔线的概念，以便基于集体粒子动力学将流体区域划分为刚性和非刚性液体子区域。在这项工作中，我们应用一种拓扑框架，依据系统构型来确定软球和硬球模型的弗伦克尔线。首先分析理想气体和最大随机堵塞状态的拓扑特征，然后将我们早期工作中设计的分类方案应用于软球和硬球流体。基于流体多态性理论理解分类结果对体密度的依赖性。基于类固体分子的比例，以综合方式描述类固体团簇的渗流行为。通过检查类固体团簇的渗流来获得交叉密度。软球流体的所得交叉密度收敛于硬球流体的交叉密度。因此，拓扑方法成功地突出了弗伦克尔线的普遍性。
